Materials Data on Li3Ni by Materials Project

Li3Ni is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ni atoms to form a mixture of distorted edge and corner-sharing LiNi4 cuboctahedra. All Li–Ni bond lengths are 2.69 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Li–Ni bond lengths are 2.69 Å. Ni is bonded to twelve Li atoms to form a mixture of edge, face, and corner-sharing NiLi12 cuboctahedra.

Li3Ni具有类硅化铀结构，结晶于四方晶系I4/mmm空间群。该结构为三维结构。存在两个不等价的Li位点：在第一个Li位点中，Li与四个等价的Ni原子键合，形成扭曲的边共享和角共享LiNi4立方八面体的混合结构，所有Li–Ni键长均为2.69埃；在第二个Li位点中，Li以扭曲的正方形共面几何构型与四个等价的Ni原子键合，所有Li–Ni键长亦为2.69埃。Ni与十二个Li原子键合，形成边共享、面共享和角共享的NiLi12立方八面体的混合结构。